CID 482952

165315-22-0

Structural Information

Molecular Formula
C38H49N7O6S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=NO3)O)NC(=O)N(C)CC4=CSC(=N4)N5CCCC5
InChI
InChI=1S/C38H49N7O6S/c1-26(2)34(43-36(48)44(3)23-30-25-52-37(41-30)45-18-10-11-19-45)35(47)40-29(20-27-12-6-4-7-13-27)22-33(46)32(21-28-14-8-5-9-15-28)42-38(49)50-24-31-16-17-39-51-31/h4-9,12-17,25-26,29,32-34,46H,10-11,18-24H2,1-3H3,(H,40,47)(H,42,49)(H,43,48)/t29-,32-,33-,34-/m0/s1
InChIKey
MLXKVGQYRYFUKV-UYDQTSAYSA-N
Compound name
1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

731.3465 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.35378 258.3
[M+Na]+ 754.33572 250.1
[M-H]- 730.33922 270.7
[M+NH4]+ 749.38032 252.9
[M+K]+ 770.30966 252.7
[M+H-H2O]+ 714.34376 248.8
[M+HCOO]- 776.34470 267.6
[M+CH3COO]- 790.36035 285.0
[M+Na-2H]- 752.32117 250.4
[M]+ 731.34595 262.4
[M]- 731.34705 262.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.